MMsINC Database Search


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MMsINC code: MMs02612150

Type: Neutral
Formula: C₁₈H₂₅N₃O₅

SMILES:

O(C)c1cccc(OC)c1CNC(=O)CCC(=O)N1CCC(=O)NCC1

InChI:

InChI=1/C18H25N3O5/c1-25-14-4-3-5-15(26-2)13(14)12-20-16(22)6-7-18(24)21-10-8-17(23)19-9-11-21/h3-5H,6-12H2,1-2H3,(H,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5595 kcal/mol

Physical Properties
Molecular Weight: 363.414 g/mol	logS: -1.66552	SlogP: 0.7151	Reactive groups: 0

Topological Properties
Globularity: 0.0524705	Sterimol/B1: 2.38584	Sterimol/B2: 3.7516	Sterimol/B3: 4.07438
Sterimol/B4: 9.43798	Sterimol/L: 19.2728

Surface and Volume Properties
Accessible surface: 651.866	Positive charged surface: 506.857	Negative charged surface: 145.008	Volume: 342
Hydrophobic surface: 495.277	Hydrophilic surface: 156.589

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.